From molecular graphs to drugs. A review on the use of topological indices in drug design and discovery
Ernesto Estrada, Grace Y. Patlewicz, Eugenio Uriarte · INDIAN JOURNAL OF CHEMISTRY- SECTION A · 2003
A review on the use of topolog ical indi ces (Tis) in the process of drug design and de velopment is presented on the basis of the most recent advances in thi s field . The first part of thi s work is focussed on introducing the definitions of terms used in drug design and di scovery, graph-theoretical chemistry as we ll as topological indices. The second part of th e review dis cusses the use of topo logic al indices in the lead discovery and optimizati on processes, including simjlarity/di ssimi larity studies, rati onal combinatori al library design, QSAR, th e issue of 2D versus 3D QSAR, as well as the use of novel che mometric techniques, such as artificial neural network s, geneti c al gorithms and parti al least squares in combinati on with Tis. Recent advanc es on the definiti on of TIs accounting for three dimensional molecular features (topographic indices) and molecular chirality are al so presented.